N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C13H16N2O2S — CID 61125933

IUPACN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(C)(NC(=O)C1Cc2ccccc2O1)C(N)=S
InChIInChI=1S/C13H16N2O2S/c1-13(2,12(14)18)15-11(16)10-7-8-5-3-4-6-9(8)17-10/h3-6,10H,7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyQJTCJNDSGKUSSY-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.17
Rot. Bonds3

About N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 61125933) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID61125933
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(C)(NC(=O)C1Cc2ccccc2O1)C(N)=S
InChIInChI=1S/C13H16N2O2S/c1-13(2,12(14)18)15-11(16)10-7-8-5-3-4-6-9(8)17-10/h3-6,10H,7H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyQJTCJNDSGKUSSY-UHFFFAOYSA-N
XLogP1.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoate
CID 30886866
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61120291
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 113295190
N-(2-cyanobutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61120374
methyl (2R)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylbutanoate
CID 97315904
(2R)-2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926570
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876
methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate
CID 93045753
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 76953003
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106141090
N-(4-chloro-2,2-dimethylbutyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114149349
(Z)-2-(2,3-dihydro-1-benzofuran-2-yl)but-2-enamide
CID 90190601

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 61125933) is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is CC(C)(NC(=O)C1Cc2ccccc2O1)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is QJTCJNDSGKUSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,12(14)18)15-11(16)10-7-8-5-3-4-6-9(8)17-10/h3-6,10H,7H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 61125933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).